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#$Date: 2015-10-21 19:48:59 +0300 (Wed, 21 Oct 2015) $
#$Revision: 169458 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/47/4124714.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4124714
loop_
_publ_author_name
'Keszler, D.A.'
'Ibers, J.A.'
_publ_section_title
;
 Synthesis and structure of a new ternary chalcogenide Nb3 Pd0.72 Se7;
 interrelationships in the packing of prisms and planes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8119
_journal_page_last               8127
_journal_volume                  107
_journal_year                    1985
_chemical_formula_sum            'Nb3 Pd0.715 Se7'
_chemical_name_systematic        'Nb3 Pd Se7'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.47
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.803
_cell_length_b                   3.413
_cell_length_c                   21.058
_cell_volume                     915.974
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            Keszler_JACSAT_1985_503.cif
_cod_data_source_block           Nb3Pd0.715Se7
_cod_original_cell_volume        915.9737
_cod_database_code               4124714
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,-y,-z
x,-y,z
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z
-x+1/2,-y+1/2,-z
x+1/2,-y+1/2,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Se5 Se 0.28059 0 0.353053 1 0.0
Nb2 Nb 0.11712 0 0.269605 1 0.0
Pd2 Pd 0 0.5 0.5 0.43 0.0
Nb3 Nb 0.66851 0 0.411657 1 0.0
Se6 Se 0.47153 0 0.2338 1 0.0
Se2 Se 0.16685 0 0.067514 1 0.0
Pd1 Pd 0 0 0 1 0.0
Se1 Se 0.85191 0 0.492851 1 0.0
Se3 Se 0.91081 0 0.097201 1 0.0
Se4 Se 0.72512 0 0.209658 1 0.0
Nb1 Nb 0.5593 0 0.127824 1 0.0
Se7 Se 0.02227 0 0.372451 1 0.0
